2-[2-[[6-ethynyl-2-(2-pyridin-3-ylethenyl)quinazolin-4-yl]amino]ethoxy]ethanol

C21H20N4O2 — CID 54153383

IUPAC2-[2-[[6-ethynyl-2-(2-pyridin-3-ylethenyl)quinazolin-4-yl]amino]ethoxy]ethanol
SMILESC#Cc1ccc2nc(C=Cc3cccnc3)nc(NCCOCCO)c2c1
InChIInChI=1S/C21H20N4O2/c1-2-16-5-7-19-18(14-16)21(23-10-12-27-13-11-26)25-20(24-19)8-6-17-4-3-9-22-15-17/h1,3-9,14-15,26H,10-13H2,(H,23,24,25)
InChIKeyOJICUCUSAWVDKX-UHFFFAOYSA-N
MW360.42 g/mol
LogP2.60
Rot. Bonds8

About 2-[2-[[6-ethynyl-2-(2-pyridin-3-ylethenyl)quinazolin-4-yl]amino]ethoxy]ethanol

2-[2-[[6-ethynyl-2-(2-pyridin-3-ylethenyl)quinazolin-4-yl]amino]ethoxy]ethanol (PubChem CID 54153383) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 2-[2-[[6-ethynyl-2-(2-pyridin-3-ylethenyl)quinazolin-4-yl]amino]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[[6-ethynyl-2-(2-pyridin-3-ylethenyl)quinazolin-4-yl]amino]ethoxy]ethanol
PubChem CID54153383
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name2-[2-[[6-ethynyl-2-(2-pyridin-3-ylethenyl)quinazolin-4-yl]amino]ethoxy]ethanol
SMILESC#Cc1ccc2nc(C=Cc3cccnc3)nc(NCCOCCO)c2c1
InChIInChI=1S/C21H20N4O2/c1-2-16-5-7-19-18(14-16)21(23-10-12-27-13-11-26)25-20(24-19)8-6-17-4-3-9-22-15-17/h1,3-9,14-15,26H,10-13H2,(H,23,24,25)
InChIKeyOJICUCUSAWVDKX-UHFFFAOYSA-N
XLogP2.60
TPSA80.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[6-ethynyl-2-(2-pyridin-3-ylethenyl)quinazolin-4-yl]amino]ethoxy]ethanol?
The IUPAC name of 2-[2-[[6-ethynyl-2-(2-pyridin-3-ylethenyl)quinazolin-4-yl]amino]ethoxy]ethanol (CID 54153383) is 2-[2-[[6-ethynyl-2-(2-pyridin-3-ylethenyl)quinazolin-4-yl]amino]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[[6-ethynyl-2-(2-pyridin-3-ylethenyl)quinazolin-4-yl]amino]ethoxy]ethanol?
The canonical SMILES for 2-[2-[[6-ethynyl-2-(2-pyridin-3-ylethenyl)quinazolin-4-yl]amino]ethoxy]ethanol is C#Cc1ccc2nc(C=Cc3cccnc3)nc(NCCOCCO)c2c1.
What is the InChIKey of 2-[2-[[6-ethynyl-2-(2-pyridin-3-ylethenyl)quinazolin-4-yl]amino]ethoxy]ethanol?
The InChIKey is OJICUCUSAWVDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-2-16-5-7-19-18(14-16)21(23-10-12-27-13-11-26)25-20(24-19)8-6-17-4-3-9-22-15-17/h1,3-9,14-15,26H,10-13H2,(H,23,24,25).
What are the key properties of 2-[2-[[6-ethynyl-2-(2-pyridin-3-ylethenyl)quinazolin-4-yl]amino]ethoxy]ethanol?
2-[2-[[6-ethynyl-2-(2-pyridin-3-ylethenyl)quinazolin-4-yl]amino]ethoxy]ethanol has a molecular weight of 360.42 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[6-ethynyl-2-(2-pyridin-3-ylethenyl)quinazolin-4-yl]amino]ethoxy]ethanol is sourced from PubChem (CID 54153383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).